(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylquinolin-6-yl)-2-pyridinyl]pentan-2-one

C34H26F6N4O — CID 158650145

IUPAC(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylquinolin-6-yl)-2-pyridinyl]pentan-2-one
SMILESCc1ccc2cc(-c3cccnc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CC43)Cc3cc(F)cc(F)c3)ccc2n1
InChIInChI=1S/C34H26F6N4O/c1-17-4-5-20-12-19(6-7-28(20)42-17)25-3-2-8-41-30(25)21(9-18-10-22(35)14-23(36)11-18)13-24(45)16-44-32-29(31(43-44)33(37)38)26-15-27(26)34(32,39)40/h2-8,10-12,14,21,26-27,33H,9,13,15-16H2,1H3/t21-,26?,27?/m1/s1
InChIKeyIBLIRMDUWJLPTA-QJYLRPAKSA-N
MW620.60 g/mol
LogP8.21
Rot. Bonds9

About (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylquinolin-6-yl)-2-pyridinyl]pentan-2-one

(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylquinolin-6-yl)-2-pyridinyl]pentan-2-one (PubChem CID 158650145) has the molecular formula C34H26F6N4O and a molecular weight of 620.60 g/mol. Its IUPAC name is (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylquinolin-6-yl)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylquinolin-6-yl)-2-pyridinyl]pentan-2-one
PubChem CID158650145
Molecular FormulaC34H26F6N4O
Molecular Weight620.60 g/mol
Exact Mass620.20
IUPAC Name(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylquinolin-6-yl)-2-pyridinyl]pentan-2-one
SMILESCc1ccc2cc(-c3cccnc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CC43)Cc3cc(F)cc(F)c3)ccc2n1
InChIInChI=1S/C34H26F6N4O/c1-17-4-5-20-12-19(6-7-28(20)42-17)25-3-2-8-41-30(25)21(9-18-10-22(35)14-23(36)11-18)13-24(45)16-44-32-29(31(43-44)33(37)38)26-15-27(26)34(32,39)40/h2-8,10-12,14,21,26-27,33H,9,13,15-16H2,1H3/t21-,26?,27?/m1/s1
InChIKeyIBLIRMDUWJLPTA-QJYLRPAKSA-N
XLogP8.21
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.60
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylquinolin-6-yl)-2-pyridinyl]pentan-2-one with MolForge

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Related Compounds

4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-diethylbenzenesulfonamide
CID 158448294
1-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;molecular hydrogen
CID 158768388
(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-(3-isoquinolin-4-yl-2-pyridinyl)pentan-2-one
CID 161303341
5-[2-[(2R)-5-(5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 158172142
(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
CID 158467024
N-[(1S)-1-[3-(4-cyclopropyloxyphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 89350992
2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide
CID 89351219
2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-piperidin-1-ylsulfinylphenyl)-2-pyridinyl]ethyl]acetamide
CID 129129757
2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-(3-isoquinolin-5-yl-2-pyridinyl)ethyl]acetamide
CID 123900570
(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-methyl-1-(methylsulfonylmethyl)imidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]pentan-2-one
CID 157115888
3-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide
CID 162564238
4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one
CID 157097939

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylquinolin-6-yl)-2-pyridinyl]pentan-2-one?
The IUPAC name of (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylquinolin-6-yl)-2-pyridinyl]pentan-2-one (CID 158650145) is (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylquinolin-6-yl)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylquinolin-6-yl)-2-pyridinyl]pentan-2-one?
The canonical SMILES for (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylquinolin-6-yl)-2-pyridinyl]pentan-2-one is Cc1ccc2cc(-c3cccnc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CC43)Cc3cc(F)cc(F)c3)ccc2n1.
What is the InChIKey of (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylquinolin-6-yl)-2-pyridinyl]pentan-2-one?
The InChIKey is IBLIRMDUWJLPTA-QJYLRPAKSA-N. The full InChI is InChI=1S/C34H26F6N4O/c1-17-4-5-20-12-19(6-7-28(20)42-17)25-3-2-8-41-30(25)21(9-18-10-22(35)14-23(36)11-18)13-24(45)16-44-32-29(31(43-44)33(37)38)26-15-27(26)34(32,39)40/h2-8,10-12,14,21,26-27,33H,9,13,15-16H2,1H3/t21-,26?,27?/m1/s1.
What are the key properties of (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylquinolin-6-yl)-2-pyridinyl]pentan-2-one?
(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylquinolin-6-yl)-2-pyridinyl]pentan-2-one has a molecular weight of 620.60 g/mol, XLogP of 8.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylquinolin-6-yl)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 158650145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).